In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,12E,16Z,19Z)/20:3(5Z,8Z,11Z)/21:0)
Systematic Name
1-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-2-(5Z,8Z,11Z-eicosatrienoyl)-3-heneicosanoyl-sn-glycerol
LM ID
LMGL0301HXBH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
998.830240
Formula
C66H110O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
ZXEYCTZGNPJZAZ-ADRJHBCISA-N
InChi (Click to copy)
InChI=1S/C66H110O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(72-66(69)60-57-54-51-48-45-42-39-34-30-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,27-28,30-31,33,36,39,41-42,44,48,50-51,53,63H,4-6,8-9,11-15,17-18,20-26,29,32,34-35,37-38,40,43,45-47,49,52,54-62H2,1-3H3/b10-7-,19-16-,30-27-,31-28+,36-33-,42-39-,44-41-,51-48-,53-50-/t63-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O

References

Other Databases